diff --git a/matsciml/interfaces/ase/base.py b/matsciml/interfaces/ase/base.py index c4c3e7d3..ec8f3414 100644 --- a/matsciml/interfaces/ase/base.py +++ b/matsciml/interfaces/ase/base.py @@ -248,14 +248,12 @@ def calculate( # get into format ready for matsciml model data_dict = self._format_pipeline(atoms) # run the data structure through the model + output = self.task_module.predict(data_dict) if isinstance(self.task_module, MultiTaskLitModule): - output = self.task_module.ase_calculate(data_dict) # use a more complicated parser for multitasks results = self.multitask_strategy(output, self.task_module) self.results = results else: - # use the specialized predict method, which will rescale data - output = self.task_module.predict(data_dict) # add outputs to self.results as expected by ase if "energy" in output: self.results["energy"] = output["energy"].detach().item()